NP-MRD: Showing NP-Card for Hualyzin (NP0007752)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2020-12-09 04:32:57 UTC

Updated at

2021-07-15 16:58:26 UTC

NP-MRD ID

NP0007752

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Hualyzin

Provided By

NPAtlas

Description

Ethyl 3-(acetyloxy)-4-[6-(N-{6-[2-(acetyloxy)-4-ethoxy-4-oxobutyl]-1,4,8-trimethoxynaphthalen-2-yl}-(C-hydroxycarbonimidoyl)amino)-1,4,5-trimethoxynaphthalen-2-yl]butanoate belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. Hualyzin is found in Penicillium and Penicillium herquei. Hualyzin was first documented in 2008 (PMID: 18479164). Based on a literature review very few articles have been published on ethyl 3-(acetyloxy)-4-[6-(N-{6-[2-(acetyloxy)-4-ethoxy-4-oxobutyl]-1,4,8-trimethoxynaphthalen-2-yl}-(C-hydroxycarbonimidoyl)amino)-1,4,5-trimethoxynaphthalen-2-yl]butanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119533D          

112115  0  0  0  0            999 V2000
   11.8455   -0.6304   -4.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4805    0.3700   -3.9393 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2493    0.2087   -2.5719 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9848    0.2100   -1.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0306    0.3571   -2.7841 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7711    0.0514   -0.5442 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3353    0.1020   -0.1556 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6286    1.3873   -0.4958 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1959    1.3201   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8007    1.8521    1.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5105    1.8111    1.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    2.3555    2.8345 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0861    2.9865    3.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5502    1.2089    0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    1.1616    1.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315    1.7117    2.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9512    0.9462    3.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640    0.5514    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9641    0.5925    1.0044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1463   -0.1217    0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.8485   -0.5363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4098    0.0561    1.0890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5807   -0.5917    0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911   -1.6164   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7879   -2.2528   -0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9403   -1.8019   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1382   -2.4274   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0922   -3.4573   -1.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1002   -3.6099   -2.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3490   -1.9886    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6568   -2.5080   -0.2937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5227   -1.7115   -1.1511 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0391   -1.2379   -2.4611 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8940   -0.3125   -2.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7359   -0.5130   -2.8308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1861    0.9847   -1.9644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1602    1.9651   -1.9181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6536    3.2706   -1.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0164   -0.5388   -0.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3491   -0.3798   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7194    0.8723    0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1487   -1.2814   -0.4404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3324   -0.9542    1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1886   -0.3333    1.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2443    0.6973    2.3107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4201    1.2089    2.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9807   -0.7675    0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7989   -0.1653    1.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8290    0.8912    2.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7219    0.7509    3.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6578    0.0234   -0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9672    0.0626   -1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3368   -0.4782   -2.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427   -1.0920   -3.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    0.6664   -0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2257    0.7296   -0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1404   -0.1603    1.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4242   -1.2407    1.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1823   -1.5782    3.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9355   -2.0050    0.7836 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2600   -1.4288   -4.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2227   -0.1635   -5.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6356   -1.1994   -5.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5967    0.3816   -4.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1464    1.3920   -4.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3979    0.7939    0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1674   -0.9443   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7976   -0.7306   -0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6190    1.6191   -1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1201    2.2667    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5504    2.3182    1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0221    2.3902    3.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6431    2.9270    4.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3186    4.0345    3.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7309    0.1875    3.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527    1.6176    4.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9853    0.3913    3.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7546    1.1778    1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4546    0.7224    1.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6961   -2.0093   -0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7852   -3.0529   -1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1261   -3.5242   -3.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7289   -4.6376   -2.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4638   -2.8491   -3.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1647   -2.8527    0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4215   -3.5071   -0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4763   -2.3527   -1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9093   -2.0636   -3.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8870   -0.6385   -2.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3082    1.5895   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7420    2.1617   -2.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0972    3.5523   -0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7249    3.1224   -1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6164    4.0920   -2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7771    1.0968    0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1132    1.6967    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5545    0.8312    1.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2727   -0.5935    1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1153    2.0851    3.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0628    1.6611    2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9709    0.4726    3.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8722   -0.2982    3.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6934    1.0945    3.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3952    1.4770    4.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9309   -0.4454   -1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4887   -0.3768   -3.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9086   -2.0093   -2.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7623   -1.3597   -4.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4765    0.2955   -1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2322   -2.1485    3.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1195   -0.7154    3.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9801   -2.3066    3.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 32 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 30 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 18 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 52 55  1  0  0  0  0
 55 56  2  0  0  0  0
  7 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
 56  9  1  0  0  0  0
 55 14  1  0  0  0  0
 48 23  1  0  0  0  0
 47 26  1  0  0  0  0
  1 61  1  0  0  0  0
  1 62  1  0  0  0  0
  1 63  1  0  0  0  0
  2 64  1  0  0  0  0
  2 65  1  0  0  0  0
  6 66  1  0  0  0  0
  6 67  1  0  0  0  0
  7 68  1  6  0  0  0
  8 69  1  0  0  0  0
  8 70  1  0  0  0  0
 10 71  1  0  0  0  0
 13 72  1  0  0  0  0
 13 73  1  0  0  0  0
 13 74  1  0  0  0  0
 17 75  1  0  0  0  0
 17 76  1  0  0  0  0
 17 77  1  0  0  0  0
 19 78  1  0  0  0  0
 22 79  1  0  0  0  0
 24 80  1  0  0  0  0
 25 81  1  0  0  0  0
 29 82  1  0  0  0  0
 29 83  1  0  0  0  0
 29 84  1  0  0  0  0
 31 85  1  0  0  0  0
 31 86  1  0  0  0  0
 32 87  1  6  0  0  0
 33 88  1  0  0  0  0
 33 89  1  0  0  0  0
 37 90  1  0  0  0  0
 37 91  1  0  0  0  0
 38 92  1  0  0  0  0
 38 93  1  0  0  0  0
 38 94  1  0  0  0  0
 41 95  1  0  0  0  0
 41 96  1  0  0  0  0
 41 97  1  0  0  0  0
 43 98  1  0  0  0  0
 46 99  1  0  0  0  0
 46100  1  0  0  0  0
 46101  1  0  0  0  0
 50102  1  0  0  0  0
 50103  1  0  0  0  0
 50104  1  0  0  0  0
 51105  1  0  0  0  0
 54106  1  0  0  0  0
 54107  1  0  0  0  0
 54108  1  0  0  0  0
 56109  1  0  0  0  0
 59110  1  0  0  0  0
 59111  1  0  0  0  0
 59112  1  0  0  0  0
M  END

     RDKit          3D

112115  0  0  0  0  0  0  0  0999 V2000
   11.8455   -0.6304   -4.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4805    0.3700   -3.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2493    0.2087   -2.5719 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9848    0.2100   -1.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0306    0.3571   -2.7841 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7711    0.0514   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3353    0.1020   -0.1556 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6286    1.3873   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1959    1.3201   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8007    1.8521    1.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5105    1.8111    1.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    2.3555    2.8345 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0861    2.9865    3.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5502    1.2089    0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    1.1616    1.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315    1.7117    2.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9512    0.9462    3.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640    0.5514    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9641    0.5925    1.0044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1463   -0.1217    0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.8485   -0.5363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4098    0.0561    1.0890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5807   -0.5917    0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911   -1.6164   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7879   -2.2528   -0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9403   -1.8019   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1382   -2.4274   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0922   -3.4573   -1.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1002   -3.6099   -2.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3490   -1.9886    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6568   -2.5080   -0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5227   -1.7115   -1.1511 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0391   -1.2379   -2.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8940   -0.3125   -2.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7359   -0.5130   -2.8308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1861    0.9847   -1.9644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1602    1.9651   -1.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6536    3.2706   -1.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0164   -0.5388   -0.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3491   -0.3798   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7194    0.8723    0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1487   -1.2814   -0.4404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3324   -0.9542    1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1886   -0.3333    1.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2443    0.6973    2.3107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4201    1.2089    2.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9807   -0.7675    0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7989   -0.1653    1.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8290    0.8912    2.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7219    0.7509    3.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6578    0.0234   -0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9672    0.0626   -1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3368   -0.4782   -2.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427   -1.0920   -3.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    0.6664   -0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2257    0.7296   -0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1404   -0.1603    1.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4242   -1.2407    1.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1823   -1.5782    3.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9355   -2.0050    0.7836 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2600   -1.4288   -4.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2227   -0.1635   -5.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6356   -1.1994   -5.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5967    0.3816   -4.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1464    1.3920   -4.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3979    0.7939    0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1674   -0.9443   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7976   -0.7306   -0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6190    1.6191   -1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1201    2.2667    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5504    2.3182    1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0221    2.3902    3.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6431    2.9270    4.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3186    4.0345    3.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7309    0.1875    3.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527    1.6176    4.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9853    0.3913    3.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7546    1.1778    1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4546    0.7224    1.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6961   -2.0093   -0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7852   -3.0529   -1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1261   -3.5242   -3.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7289   -4.6376   -2.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4638   -2.8491   -3.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1647   -2.8527    0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4215   -3.5071   -0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4763   -2.3527   -1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9093   -2.0636   -3.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8870   -0.6385   -2.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3082    1.5895   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7420    2.1617   -2.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0972    3.5523   -0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7249    3.1224   -1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6164    4.0920   -2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7771    1.0968    0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1132    1.6967    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5545    0.8312    1.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2727   -0.5935    1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1153    2.0851    3.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0628    1.6611    2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9709    0.4726    3.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8722   -0.2982    3.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6934    1.0945    3.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3952    1.4770    4.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9309   -0.4454   -1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4887   -0.3768   -3.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9086   -2.0093   -2.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7623   -1.3597   -4.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4765    0.2955   -1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2322   -2.1485    3.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1195   -0.7154    3.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9801   -2.3066    3.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 32 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 30 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 44 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 18 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 52 55  1  0
 55 56  2  0
  7 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  2  0
 56  9  1  0
 55 14  1  0
 48 23  1  0
 47 26  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  2 64  1  0
  2 65  1  0
  6 66  1  0
  6 67  1  0
  7 68  1  6
  8 69  1  0
  8 70  1  0
 10 71  1  0
 13 72  1  0
 13 73  1  0
 13 74  1  0
 17 75  1  0
 17 76  1  0
 17 77  1  0
 19 78  1  0
 22 79  1  0
 24 80  1  0
 25 81  1  0
 29 82  1  0
 29 83  1  0
 29 84  1  0
 31 85  1  0
 31 86  1  0
 32 87  1  6
 33 88  1  0
 33 89  1  0
 37 90  1  0
 37 91  1  0
 38 92  1  0
 38 93  1  0
 38 94  1  0
 41 95  1  0
 41 96  1  0
 41 97  1  0
 43 98  1  0
 46 99  1  0
 46100  1  0
 46101  1  0
 50102  1  0
 50103  1  0
 50104  1  0
 51105  1  0
 54106  1  0
 54107  1  0
 54108  1  0
 56109  1  0
 59110  1  0
 59111  1  0
 59112  1  0
M  END


  Mrv1652307012119533D          

112115  0  0  0  0            999 V2000
   11.8455   -0.6304   -4.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4805    0.3700   -3.9393 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2493    0.2087   -2.5719 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9848    0.2100   -1.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0306    0.3571   -2.7841 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7711    0.0514   -0.5442 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3353    0.1020   -0.1556 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6286    1.3873   -0.4958 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1959    1.3201   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8007    1.8521    1.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5105    1.8111    1.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    2.3555    2.8345 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0861    2.9865    3.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5502    1.2089    0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    1.1616    1.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315    1.7117    2.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9512    0.9462    3.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640    0.5514    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9641    0.5925    1.0044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1463   -0.1217    0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.8485   -0.5363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4098    0.0561    1.0890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5807   -0.5917    0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911   -1.6164   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7879   -2.2528   -0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9403   -1.8019   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1382   -2.4274   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0922   -3.4573   -1.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1002   -3.6099   -2.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3490   -1.9886    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6568   -2.5080   -0.2937 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.5227   -1.7115   -1.1511 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0391   -1.2379   -2.4611 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8940   -0.3125   -2.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7359   -0.5130   -2.8308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1861    0.9847   -1.9644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1602    1.9651   -1.9181 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.6536    3.2706   -1.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0164   -0.5388   -0.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3491   -0.3798   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7194    0.8723    0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1487   -1.2814   -0.4404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3324   -0.9542    1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1886   -0.3333    1.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2443    0.6973    2.3107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4201    1.2089    2.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9807   -0.7675    0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7989   -0.1653    1.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8290    0.8912    2.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7219    0.7509    3.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6578    0.0234   -0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9672    0.0626   -1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3368   -0.4782   -2.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427   -1.0920   -3.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    0.6664   -0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2257    0.7296   -0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1404   -0.1603    1.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4242   -1.2407    1.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1823   -1.5782    3.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9355   -2.0050    0.7836 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2600   -1.4288   -4.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2227   -0.1635   -5.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6356   -1.1994   -5.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5967    0.3816   -4.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1464    1.3920   -4.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3979    0.7939    0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1674   -0.9443   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7976   -0.7306   -0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6190    1.6191   -1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1201    2.2667    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5504    2.3182    1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0221    2.3902    3.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6431    2.9270    4.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3186    4.0345    3.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7309    0.1875    3.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527    1.6176    4.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9853    0.3913    3.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7546    1.1778    1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4546    0.7224    1.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6961   -2.0093   -0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7852   -3.0529   -1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1261   -3.5242   -3.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7289   -4.6376   -2.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4638   -2.8491   -3.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1647   -2.8527    0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4215   -3.5071   -0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4763   -2.3527   -1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9093   -2.0636   -3.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8870   -0.6385   -2.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3082    1.5895   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7420    2.1617   -2.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0972    3.5523   -0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7249    3.1224   -1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6164    4.0920   -2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7771    1.0968    0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1132    1.6967    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5545    0.8312    1.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2727   -0.5935    1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1153    2.0851    3.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0628    1.6611    2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9709    0.4726    3.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8722   -0.2982    3.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6934    1.0945    3.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3952    1.4770    4.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9309   -0.4454   -1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4887   -0.3768   -3.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9086   -2.0093   -2.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7623   -1.3597   -4.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4765    0.2955   -1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2322   -2.1485    3.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1195   -0.7154    3.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9801   -2.3066    3.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 32 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 30 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 18 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 52 55  1  0  0  0  0
 55 56  2  0  0  0  0
  7 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
 56  9  1  0  0  0  0
 55 14  1  0  0  0  0
 48 23  1  0  0  0  0
 47 26  1  0  0  0  0
  1 61  1  0  0  0  0
  1 62  1  0  0  0  0
  1 63  1  0  0  0  0
  2 64  1  0  0  0  0
  2 65  1  0  0  0  0
  6 66  1  0  0  0  0
  6 67  1  0  0  0  0
  7 68  1  6  0  0  0
  8 69  1  0  0  0  0
  8 70  1  0  0  0  0
 10 71  1  0  0  0  0
 13 72  1  0  0  0  0
 13 73  1  0  0  0  0
 13 74  1  0  0  0  0
 17 75  1  0  0  0  0
 17 76  1  0  0  0  0
 17 77  1  0  0  0  0
 19 78  1  0  0  0  0
 22 79  1  0  0  0  0
 24 80  1  0  0  0  0
 25 81  1  0  0  0  0
 29 82  1  0  0  0  0
 29 83  1  0  0  0  0
 29 84  1  0  0  0  0
 31 85  1  0  0  0  0
 31 86  1  0  0  0  0
 32 87  1  6  0  0  0
 33 88  1  0  0  0  0
 33 89  1  0  0  0  0
 37 90  1  0  0  0  0
 37 91  1  0  0  0  0
 38 92  1  0  0  0  0
 38 93  1  0  0  0  0
 38 94  1  0  0  0  0
 41 95  1  0  0  0  0
 41 96  1  0  0  0  0
 41 97  1  0  0  0  0
 43 98  1  0  0  0  0
 46 99  1  0  0  0  0
 46100  1  0  0  0  0
 46101  1  0  0  0  0
 50102  1  0  0  0  0
 50103  1  0  0  0  0
 50104  1  0  0  0  0
 51105  1  0  0  0  0
 54106  1  0  0  0  0
 54107  1  0  0  0  0
 54108  1  0  0  0  0
 56109  1  0  0  0  0
 59110  1  0  0  0  0
 59111  1  0  0  0  0
 59112  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007752

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N(C(=O)N([H])C1=C(OC([H])([H])[H])C2=C(OC([H])([H])[H])C([H])=C(C([H])=C2C(OC([H])([H])[H])=C1[H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C(=O)OC([H])([H])C([H])([H])[H])C1=C([H])C([H])=C2C(OC([H])([H])[H])=C(C([H])=C(OC([H])([H])[H])C2=C1OC([H])([H])[H])C([H])([H])[C@@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C(=O)OC([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H52N2O15/c1-11-57-36(48)20-27(59-23(3)46)15-25-16-30-33(51-5)22-32(42(56-10)39(30)34(17-25)52-6)45-43(50)44-31-14-13-29-38(41(31)55-9)35(53-7)19-26(40(29)54-8)18-28(60-24(4)47)21-37(49)58-12-2/h13-14,16-17,19,22,27-28H,11-12,15,18,20-21H2,1-10H3,(H2,44,45,50)/t27-,28+/m0/s1

> <INCHI_KEY>
YVJYYNMKNBDLKI-UHFFFAOYSA-N

> <FORMULA>
C43H52N2O15

> <MOLECULAR_WEIGHT>
836.888

> <EXACT_MASS>
836.336768982

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
112

> <JCHEM_AVERAGE_POLARIZABILITY>
89.66332227544349

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl (3S)-3-(acetyloxy)-4-{6-[({6-[(2R)-2-(acetyloxy)-4-ethoxy-4-oxobutyl]-1,5,8-trimethoxynaphthalen-2-yl}carbamoyl)amino]-4,5,8-trimethoxynaphthalen-2-yl}butanoate

> <ALOGPS_LOGP>
5.20

> <JCHEM_LOGP>
4.631385027000001

> <ALOGPS_LOGS>
-5.72

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.248676660453949

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.289551664593882

> <JCHEM_PKA_STRONGEST_BASIC>
-4.088089379382496

> <JCHEM_POLAR_SURFACE_AREA>
201.70999999999998

> <JCHEM_REFRACTIVITY>
219.12099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl (3S)-3-(acetyloxy)-4-{6-[({6-[(2R)-2-(acetyloxy)-4-ethoxy-4-oxobutyl]-1,5,8-trimethoxynaphthalen-2-yl}carbamoyl)amino]-4,5,8-trimethoxynaphthalen-2-yl}butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

112115  0  0  0  0  0  0  0  0999 V2000
   11.8455   -0.6304   -4.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4805    0.3700   -3.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2493    0.2087   -2.5719 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9848    0.2100   -1.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0306    0.3571   -2.7841 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7711    0.0514   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3353    0.1020   -0.1556 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6286    1.3873   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1959    1.3201   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8007    1.8521    1.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5105    1.8111    1.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    2.3555    2.8345 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0861    2.9865    3.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5502    1.2089    0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    1.1616    1.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315    1.7117    2.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9512    0.9462    3.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640    0.5514    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9641    0.5925    1.0044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1463   -0.1217    0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.8485   -0.5363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4098    0.0561    1.0890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5807   -0.5917    0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911   -1.6164   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7879   -2.2528   -0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9403   -1.8019   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1382   -2.4274   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0922   -3.4573   -1.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1002   -3.6099   -2.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3490   -1.9886    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6568   -2.5080   -0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5227   -1.7115   -1.1511 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0391   -1.2379   -2.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8940   -0.3125   -2.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7359   -0.5130   -2.8308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1861    0.9847   -1.9644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1602    1.9651   -1.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6536    3.2706   -1.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0164   -0.5388   -0.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3491   -0.3798   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7194    0.8723    0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1487   -1.2814   -0.4404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3324   -0.9542    1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1886   -0.3333    1.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2443    0.6973    2.3107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4201    1.2089    2.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9807   -0.7675    0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7989   -0.1653    1.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8290    0.8912    2.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7219    0.7509    3.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6578    0.0234   -0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9672    0.0626   -1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3368   -0.4782   -2.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427   -1.0920   -3.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    0.6664   -0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2257    0.7296   -0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1404   -0.1603    1.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4242   -1.2407    1.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1823   -1.5782    3.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9355   -2.0050    0.7836 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2600   -1.4288   -4.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2227   -0.1635   -5.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6356   -1.1994   -5.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5967    0.3816   -4.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1464    1.3920   -4.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3979    0.7939    0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1674   -0.9443   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7976   -0.7306   -0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6190    1.6191   -1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1201    2.2667    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5504    2.3182    1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0221    2.3902    3.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6431    2.9270    4.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3186    4.0345    3.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7309    0.1875    3.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527    1.6176    4.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9853    0.3913    3.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7546    1.1778    1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4546    0.7224    1.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6961   -2.0093   -0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7852   -3.0529   -1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1261   -3.5242   -3.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7289   -4.6376   -2.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4638   -2.8491   -3.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1647   -2.8527    0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4215   -3.5071   -0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4763   -2.3527   -1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9093   -2.0636   -3.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8870   -0.6385   -2.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3082    1.5895   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7420    2.1617   -2.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0972    3.5523   -0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7249    3.1224   -1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6164    4.0920   -2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7771    1.0968    0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1132    1.6967    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5545    0.8312    1.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2727   -0.5935    1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1153    2.0851    3.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0628    1.6611    2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9709    0.4726    3.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8722   -0.2982    3.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6934    1.0945    3.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3952    1.4770    4.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9309   -0.4454   -1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4887   -0.3768   -3.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9086   -2.0093   -2.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7623   -1.3597   -4.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4765    0.2955   -1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2322   -2.1485    3.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1195   -0.7154    3.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9801   -2.3066    3.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 32 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 30 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 44 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 18 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 52 55  1  0
 55 56  2  0
  7 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  2  0
 56  9  1  0
 55 14  1  0
 48 23  1  0
 47 26  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  2 64  1  0
  2 65  1  0
  6 66  1  0
  6 67  1  0
  7 68  1  6
  8 69  1  0
  8 70  1  0
 10 71  1  0
 13 72  1  0
 13 73  1  0
 13 74  1  0
 17 75  1  0
 17 76  1  0
 17 77  1  0
 19 78  1  0
 22 79  1  0
 24 80  1  0
 25 81  1  0
 29 82  1  0
 29 83  1  0
 29 84  1  0
 31 85  1  0
 31 86  1  0
 32 87  1  6
 33 88  1  0
 33 89  1  0
 37 90  1  0
 37 91  1  0
 38 92  1  0
 38 93  1  0
 38 94  1  0
 41 95  1  0
 41 96  1  0
 41 97  1  0
 43 98  1  0
 46 99  1  0
 46100  1  0
 46101  1  0
 50102  1  0
 50103  1  0
 50104  1  0
 51105  1  0
 54106  1  0
 54107  1  0
 54108  1  0
 56109  1  0
 59110  1  0
 59111  1  0
 59112  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      11.845  -0.630  -4.838  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.480   0.370  -3.939  0.00  0.00           C+0
HETATM    3  O   UNK     0      12.249   0.209  -2.572  0.00  0.00           O+0
HETATM    4  C   UNK     0      10.985   0.210  -1.992  0.00  0.00           C+0
HETATM    5  O   UNK     0      10.031   0.357  -2.784  0.00  0.00           O+0
HETATM    6  C   UNK     0      10.771   0.051  -0.544  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.335   0.102  -0.156  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.629   1.387  -0.496  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.196   1.320  -0.046  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.801   1.852   1.171  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.511   1.811   1.627  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.184   2.356   2.834  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.086   2.986   3.707  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.550   1.209   0.838  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.260   1.162   1.278  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.932   1.712   2.503  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.951   0.946   3.696  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.264   0.551   0.488  0.00  0.00           C+0
HETATM   19  N   UNK     0       0.964   0.593   1.004  0.00  0.00           N+0
HETATM   20  C   UNK     0      -0.146  -0.122   0.448  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.000  -0.849  -0.536  0.00  0.00           O+0
HETATM   22  N   UNK     0      -1.410   0.056   1.089  0.00  0.00           N+0
HETATM   23  C   UNK     0      -2.581  -0.592   0.671  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.591  -1.616  -0.216  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.788  -2.253  -0.588  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.940  -1.802  -0.025  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.138  -2.427  -0.409  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.092  -3.457  -1.279  0.00  0.00           O+0
HETATM   29  C   UNK     0      -6.100  -3.610  -2.629  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.349  -1.989   0.123  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.657  -2.508  -0.294  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.523  -1.712  -1.151  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.039  -1.238  -2.461  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.894  -0.313  -2.461  0.00  0.00           C+0
HETATM   35  O   UNK     0      -6.736  -0.513  -2.831  0.00  0.00           O+0
HETATM   36  O   UNK     0      -8.186   0.985  -1.964  0.00  0.00           O+0
HETATM   37  C   UNK     0      -7.160   1.965  -1.918  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.654   3.271  -1.376  0.00  0.00           C+0
HETATM   39  O   UNK     0     -10.016  -0.539  -0.462  0.00  0.00           O+0
HETATM   40  C   UNK     0     -11.349  -0.380  -0.130  0.00  0.00           C+0
HETATM   41  C   UNK     0     -11.719   0.872   0.579  0.00  0.00           C+0
HETATM   42  O   UNK     0     -12.149  -1.281  -0.440  0.00  0.00           O+0
HETATM   43  C   UNK     0      -7.332  -0.954   1.019  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.189  -0.333   1.411  0.00  0.00           C+0
HETATM   45  O   UNK     0      -6.244   0.697   2.311  0.00  0.00           O+0
HETATM   46  C   UNK     0      -7.420   1.209   2.902  0.00  0.00           C+0
HETATM   47  C   UNK     0      -4.981  -0.768   0.878  0.00  0.00           C+0
HETATM   48  C   UNK     0      -3.799  -0.165   1.225  0.00  0.00           C+0
HETATM   49  O   UNK     0      -3.829   0.891   2.150  0.00  0.00           O+0
HETATM   50  C   UNK     0      -3.722   0.751   3.531  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.658   0.023  -0.714  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.967   0.063  -1.179  0.00  0.00           C+0
HETATM   53  O   UNK     0       4.337  -0.478  -2.397  0.00  0.00           O+0
HETATM   54  C   UNK     0       3.343  -1.092  -3.191  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.908   0.666  -0.382  0.00  0.00           C+0
HETATM   56  C   UNK     0       6.226   0.730  -0.807  0.00  0.00           C+0
HETATM   57  O   UNK     0       9.140  -0.160   1.232  0.00  0.00           O+0
HETATM   58  C   UNK     0       8.424  -1.241   1.689  0.00  0.00           C+0
HETATM   59  C   UNK     0       8.182  -1.578   3.103  0.00  0.00           C+0
HETATM   60  O   UNK     0       7.936  -2.005   0.784  0.00  0.00           O+0
HETATM   61  H   UNK     0      11.260  -1.429  -4.292  0.00  0.00           H+0
HETATM   62  H   UNK     0      11.223  -0.164  -5.630  0.00  0.00           H+0
HETATM   63  H   UNK     0      12.636  -1.199  -5.367  0.00  0.00           H+0
HETATM   64  H   UNK     0      13.597   0.382  -4.131  0.00  0.00           H+0
HETATM   65  H   UNK     0      12.146   1.392  -4.223  0.00  0.00           H+0
HETATM   66  H   UNK     0      11.398   0.794   0.015  0.00  0.00           H+0
HETATM   67  H   UNK     0      11.167  -0.944  -0.189  0.00  0.00           H+0
HETATM   68  H   UNK     0       8.798  -0.731  -0.715  0.00  0.00           H+0
HETATM   69  H   UNK     0       8.619   1.619  -1.573  0.00  0.00           H+0
HETATM   70  H   UNK     0       9.120   2.267   0.004  0.00  0.00           H+0
HETATM   71  H   UNK     0       7.550   2.318   1.781  0.00  0.00           H+0
HETATM   72  H   UNK     0       7.022   2.390   3.764  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.643   2.927   4.737  0.00  0.00           H+0
HETATM   74  H   UNK     0       6.319   4.035   3.446  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.731   0.188   3.611  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.153   1.618   4.532  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.985   0.391   3.823  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.755   1.178   1.853  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.455   0.722   1.929  0.00  0.00           H+0
HETATM   80  H   UNK     0      -1.696  -2.009  -0.672  0.00  0.00           H+0
HETATM   81  H   UNK     0      -3.785  -3.053  -1.281  0.00  0.00           H+0
HETATM   82  H   UNK     0      -7.126  -3.524  -3.033  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.729  -4.638  -2.948  0.00  0.00           H+0
HETATM   84  H   UNK     0      -5.464  -2.849  -3.182  0.00  0.00           H+0
HETATM   85  H   UNK     0      -9.165  -2.853   0.658  0.00  0.00           H+0
HETATM   86  H   UNK     0      -8.422  -3.507  -0.801  0.00  0.00           H+0
HETATM   87  H   UNK     0     -10.476  -2.353  -1.300  0.00  0.00           H+0
HETATM   88  H   UNK     0      -8.909  -2.064  -3.210  0.00  0.00           H+0
HETATM   89  H   UNK     0      -9.887  -0.639  -2.924  0.00  0.00           H+0
HETATM   90  H   UNK     0      -6.308   1.589  -1.314  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.742   2.162  -2.941  0.00  0.00           H+0
HETATM   92  H   UNK     0      -7.097   3.552  -0.451  0.00  0.00           H+0
HETATM   93  H   UNK     0      -8.725   3.122  -1.061  0.00  0.00           H+0
HETATM   94  H   UNK     0      -7.616   4.092  -2.123  0.00  0.00           H+0
HETATM   95  H   UNK     0     -12.777   1.097   0.295  0.00  0.00           H+0
HETATM   96  H   UNK     0     -11.113   1.697   0.100  0.00  0.00           H+0
HETATM   97  H   UNK     0     -11.555   0.831   1.657  0.00  0.00           H+0
HETATM   98  H   UNK     0      -8.273  -0.594   1.453  0.00  0.00           H+0
HETATM   99  H   UNK     0      -7.115   2.085   3.544  0.00  0.00           H+0
HETATM  100  H   UNK     0      -8.063   1.661   2.096  0.00  0.00           H+0
HETATM  101  H   UNK     0      -7.971   0.473   3.494  0.00  0.00           H+0
HETATM  102  H   UNK     0      -3.872  -0.298   3.903  0.00  0.00           H+0
HETATM  103  H   UNK     0      -2.693   1.095   3.847  0.00  0.00           H+0
HETATM  104  H   UNK     0      -4.395   1.477   4.052  0.00  0.00           H+0
HETATM  105  H   UNK     0       1.931  -0.445  -1.348  0.00  0.00           H+0
HETATM  106  H   UNK     0       2.489  -0.377  -3.297  0.00  0.00           H+0
HETATM  107  H   UNK     0       2.909  -2.009  -2.713  0.00  0.00           H+0
HETATM  108  H   UNK     0       3.762  -1.360  -4.194  0.00  0.00           H+0
HETATM  109  H   UNK     0       6.476   0.296  -1.771  0.00  0.00           H+0
HETATM  110  H   UNK     0       7.232  -2.148   3.240  0.00  0.00           H+0
HETATM  111  H   UNK     0       8.120  -0.715   3.780  0.00  0.00           H+0
HETATM  112  H   UNK     0       8.980  -2.307   3.420  0.00  0.00           H+0
CONECT    1    2   61   62   63                                             
CONECT    2    1    3   64   65                                             
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   66   67                                             
CONECT    7    6    8   57   68                                             
CONECT    8    7    9   69   70                                             
CONECT    9    8   10   56                                                  
CONECT   10    9   11   71                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12   72   73   74                                             
CONECT   14   11   15   55                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   75   76   77                                             
CONECT   18   15   19   51                                                  
CONECT   19   18   20   78                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   79                                                  
CONECT   23   22   24   48                                                  
CONECT   24   23   25   80                                                  
CONECT   25   24   26   81                                                  
CONECT   26   25   27   47                                                  
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28   82   83   84                                             
CONECT   30   27   31   43                                                  
CONECT   31   30   32   85   86                                             
CONECT   32   31   33   39   87                                             
CONECT   33   32   34   88   89                                             
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   90   91                                             
CONECT   38   37   92   93   94                                             
CONECT   39   32   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40   95   96   97                                             
CONECT   42   40                                                            
CONECT   43   30   44   98                                                  
CONECT   44   43   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45   99  100  101                                             
CONECT   47   44   48   26                                                  
CONECT   48   47   49   23                                                  
CONECT   49   48   50                                                       
CONECT   50   49  102  103  104                                             
CONECT   51   18   52  105                                                  
CONECT   52   51   53   55                                                  
CONECT   53   52   54                                                       
CONECT   54   53  106  107  108                                             
CONECT   55   52   56   14                                                  
CONECT   56   55    9  109                                                  
CONECT   57    7   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58  110  111  112                                             
CONECT   60   58                                                            
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    2                                                            
CONECT   65    2                                                            
CONECT   66    6                                                            
CONECT   67    6                                                            
CONECT   68    7                                                            
CONECT   69    8                                                            
CONECT   70    8                                                            
CONECT   71   10                                                            
CONECT   72   13                                                            
CONECT   73   13                                                            
CONECT   74   13                                                            
CONECT   75   17                                                            
CONECT   76   17                                                            
CONECT   77   17                                                            
CONECT   78   19                                                            
CONECT   79   22                                                            
CONECT   80   24                                                            
CONECT   81   25                                                            
CONECT   82   29                                                            
CONECT   83   29                                                            
CONECT   84   29                                                            
CONECT   85   31                                                            
CONECT   86   31                                                            
CONECT   87   32                                                            
CONECT   88   33                                                            
CONECT   89   33                                                            
CONECT   90   37                                                            
CONECT   91   37                                                            
CONECT   92   38                                                            
CONECT   93   38                                                            
CONECT   94   38                                                            
CONECT   95   41                                                            
CONECT   96   41                                                            
CONECT   97   41                                                            
CONECT   98   43                                                            
CONECT   99   46                                                            
CONECT  100   46                                                            
CONECT  101   46                                                            
CONECT  102   50                                                            
CONECT  103   50                                                            
CONECT  104   50                                                            
CONECT  105   51                                                            
CONECT  106   54                                                            
CONECT  107   54                                                            
CONECT  108   54                                                            
CONECT  109   56                                                            
CONECT  110   59                                                            
CONECT  111   59                                                            
CONECT  112   59                                                            
MASTER        0    0    0    0    0    0    0    0  112    0  230    0
END

RDKit          3D

112115  0  0  0  0  0  0  0  0999 V2000
   11.8455   -0.6304   -4.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4805    0.3700   -3.9393 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2493    0.2087   -2.5719 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9848    0.2100   -1.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0306    0.3571   -2.7841 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7711    0.0514   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3353    0.1020   -0.1556 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6286    1.3873   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1959    1.3201   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8007    1.8521    1.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5105    1.8111    1.6274 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1838    2.3555    2.8345 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0861    2.9865    3.7068 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5502    1.2089    0.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    1.1616    1.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9315    1.7117    2.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9512    0.9462    3.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2640    0.5514    0.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9641    0.5925    1.0044 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1463   -0.1217    0.4483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.8485   -0.5363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4098    0.0561    1.0890 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5807   -0.5917    0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5911   -1.6164   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7879   -2.2528   -0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9403   -1.8019   -0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1382   -2.4274   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0922   -3.4573   -1.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1002   -3.6099   -2.6291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3490   -1.9886    0.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6568   -2.5080   -0.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5227   -1.7115   -1.1511 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.0391   -1.2379   -2.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8940   -0.3125   -2.4610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7359   -0.5130   -2.8308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1861    0.9847   -1.9644 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1602    1.9651   -1.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6536    3.2706   -1.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0164   -0.5388   -0.4615 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3491   -0.3798   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7194    0.8723    0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1487   -1.2814   -0.4404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3324   -0.9542    1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1886   -0.3333    1.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2443    0.6973    2.3107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4201    1.2089    2.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9807   -0.7675    0.8776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7989   -0.1653    1.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8290    0.8912    2.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7219    0.7509    3.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6578    0.0234   -0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9672    0.0626   -1.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3368   -0.4782   -2.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3427   -1.0920   -3.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9076    0.6664   -0.3816 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2257    0.7296   -0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1404   -0.1603    1.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4242   -1.2407    1.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1823   -1.5782    3.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9355   -2.0050    0.7836 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2600   -1.4288   -4.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2227   -0.1635   -5.6300 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6356   -1.1994   -5.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5967    0.3816   -4.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1464    1.3920   -4.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3979    0.7939    0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1674   -0.9443   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7976   -0.7306   -0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6190    1.6191   -1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1201    2.2667    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5504    2.3182    1.7810 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0221    2.3902    3.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6431    2.9270    4.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3186    4.0345    3.4462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7309    0.1875    3.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527    1.6176    4.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9853    0.3913    3.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7546    1.1778    1.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4546    0.7224    1.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6961   -2.0093   -0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7852   -3.0529   -1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1261   -3.5242   -3.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7289   -4.6376   -2.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4638   -2.8491   -3.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1647   -2.8527    0.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4215   -3.5071   -0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4763   -2.3527   -1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9093   -2.0636   -3.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8870   -0.6385   -2.9235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3082    1.5895   -1.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7420    2.1617   -2.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0972    3.5523   -0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7249    3.1224   -1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6164    4.0920   -2.1226 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7771    1.0968    0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1132    1.6967    0.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5545    0.8312    1.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2727   -0.5935    1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1153    2.0851    3.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0628    1.6611    2.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9709    0.4726    3.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8722   -0.2982    3.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6934    1.0945    3.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3952    1.4770    4.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9309   -0.4454   -1.3484 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4887   -0.3768   -3.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9086   -2.0093   -2.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7623   -1.3597   -4.1937 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4765    0.2955   -1.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2322   -2.1485    3.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1195   -0.7154    3.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9801   -2.3066    3.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 27 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 32 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  2  0
 30 43  1  0
 43 44  2  0
 44 45  1  0
 45 46  1  0
 44 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  1  0
 18 51  1  0
 51 52  2  0
 52 53  1  0
 53 54  1  0
 52 55  1  0
 55 56  2  0
  7 57  1  0
 57 58  1  0
 58 59  1  0
 58 60  2  0
 56  9  1  0
 55 14  1  0
 48 23  1  0
 47 26  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  2 64  1  0
  2 65  1  0
  6 66  1  0
  6 67  1  0
  7 68  1  6
  8 69  1  0
  8 70  1  0
 10 71  1  0
 13 72  1  0
 13 73  1  0
 13 74  1  0
 17 75  1  0
 17 76  1  0
 17 77  1  0
 19 78  1  0
 22 79  1  0
 24 80  1  0
 25 81  1  0
 29 82  1  0
 29 83  1  0
 29 84  1  0
 31 85  1  0
 31 86  1  0
 32 87  1  6
 33 88  1  0
 33 89  1  0
 37 90  1  0
 37 91  1  0
 38 92  1  0
 38 93  1  0
 38 94  1  0
 41 95  1  0
 41 96  1  0
 41 97  1  0
 43 98  1  0
 46 99  1  0
 46100  1  0
 46101  1  0
 50102  1  0
 50103  1  0
 50104  1  0
 51105  1  0
 54106  1  0
 54107  1  0
 54108  1  0
 56109  1  0
 59110  1  0
 59111  1  0
 59112  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Ethyl 3-(acetyloxy)-4-[6-(N-{6-[2-(acetyloxy)-4-ethoxy-4-oxobutyl]-1,4,8-trimethoxynaphthalen-2-yl}-(C-hydroxycarbonimidoyl)amino)-1,4,5-trimethoxynaphthalen-2-yl]butanoic acid	Generator

Chemical Formula

C₄₃H₅₂N₂O₁₅

Average Mass

836.8880 Da

Monoisotopic Mass

836.33677 Da

IUPAC Name

ethyl (3S)-3-(acetyloxy)-4-{6-[({6-[(2R)-2-(acetyloxy)-4-ethoxy-4-oxobutyl]-1,5,8-trimethoxynaphthalen-2-yl}carbamoyl)amino]-4,5,8-trimethoxynaphthalen-2-yl}butanoate

Traditional Name

ethyl (3S)-3-(acetyloxy)-4-{6-[({6-[(2R)-2-(acetyloxy)-4-ethoxy-4-oxobutyl]-1,5,8-trimethoxynaphthalen-2-yl}carbamoyl)amino]-4,5,8-trimethoxynaphthalen-2-yl}butanoate

CAS Registry Number

Not Available

SMILES

CCOC(=O)CC(CC1=CC(OC)=C2C(OC)=C(NC(=O)NC3=C(OC)C4=C(OC)C=C(CC(CC(=O)OCC)OC(C)=O)C(OC)=C4C=C3)C=C(OC)C2=C1)OC(C)=O

InChI Identifier

InChI=1S/C43H52N2O15/c1-11-57-36(48)20-27(59-23(3)46)15-25-16-30-33(51-5)22-32(42(56-10)39(30)34(17-25)52-6)45-43(50)44-31-14-13-29-38(41(31)55-9)35(53-7)19-26(40(29)54-8)18-28(60-24(4)47)21-37(49)58-12-2/h13-14,16-17,19,22,27-28H,11-12,15,18,20-21H2,1-10H3,(H2,44,45,50)

InChI Key

YVJYYNMKNBDLKI-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Penicillium	NPAtlas	18479164
Penicillium herquei	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
Naphthalene
Methoxyaniline
Anisole
Alkyl aryl ether
Fatty acid ester
Fatty acyl
Benzenoid
Carboxylic acid ester
Isourea
Ether
Carboximidic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic oxygen compound
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.2	ALOGPS
logP	4.63	ChemAxon
logS	-5.7	ALOGPS
pKa (Strongest Acidic)	10.29	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	201.71 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	219.12 m³·mol⁻¹	ChemAxon
Polarizability	89.66 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA004553

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78434700

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139584356

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ding L, Fotso S, Li F, Qin S, Laatsch H: Hualyzin, a symmetrical urea derivative isolated from Penicillium herquei isolate GA4. J Nat Prod. 2008 Jun;71(6):1068-9. doi: 10.1021/np700751b. Epub 2008 May 15. [PubMed:18479164 ]

Showing NP-Card for Hualyzin (NP0007752)

MOL for NP0007752 (Hualyzin)

3D MOL for NP0007752 (Hualyzin)

3D SDF for NP0007752 (Hualyzin)

3D-SDF for NP0007752 (Hualyzin)

PDB for NP0007752 (Hualyzin)

3D PDB for NP0007752 (Hualyzin)

SMILES for NP0007752 (Hualyzin)

INCHI for NP0007752 (Hualyzin)

Structure for NP0007752 (Hualyzin)

3D Structure for NP0007752 (Hualyzin)